4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide

C30H27FN4O4 — CID 169271038

IUPAC4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(N3CCN(C(=O)c4ccc(-c5cncc(O)c5)c(F)c4)CC3)cc2)cc1
InChIInChI=1S/C30H27FN4O4/c1-39-26-9-5-23(6-10-26)33-29(37)20-2-7-24(8-3-20)34-12-14-35(15-13-34)30(38)21-4-11-27(28(31)17-21)22-16-25(36)19-32-18-22/h2-11,16-19,36H,12-15H2,1H3,(H,33,37)
InChIKeyOHZMKNPTZYULMB-UHFFFAOYSA-N
MW526.57 g/mol
LogP4.82
Rot. Bonds6

About 4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide

4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide (PubChem CID 169271038) has the molecular formula C30H27FN4O4 and a molecular weight of 526.57 g/mol. Its IUPAC name is 4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide
PubChem CID169271038
Molecular FormulaC30H27FN4O4
Molecular Weight526.57 g/mol
Exact Mass526.20
IUPAC Name4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(N3CCN(C(=O)c4ccc(-c5cncc(O)c5)c(F)c4)CC3)cc2)cc1
InChIInChI=1S/C30H27FN4O4/c1-39-26-9-5-23(6-10-26)33-29(37)20-2-7-24(8-3-20)34-12-14-35(15-13-34)30(38)21-4-11-27(28(31)17-21)22-16-25(36)19-32-18-22/h2-11,16-19,36H,12-15H2,1H3,(H,33,37)
InChIKeyOHZMKNPTZYULMB-UHFFFAOYSA-N
XLogP4.82
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide?
The IUPAC name of 4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide (CID 169271038) is 4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide.
What is the SMILES notation for 4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide?
The canonical SMILES for 4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide is COc1ccc(NC(=O)c2ccc(N3CCN(C(=O)c4ccc(-c5cncc(O)c5)c(F)c4)CC3)cc2)cc1.
What is the InChIKey of 4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide?
The InChIKey is OHZMKNPTZYULMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O4/c1-39-26-9-5-23(6-10-26)33-29(37)20-2-7-24(8-3-20)34-12-14-35(15-13-34)30(38)21-4-11-27(28(31)17-21)22-16-25(36)19-32-18-22/h2-11,16-19,36H,12-15H2,1H3,(H,33,37).
What are the key properties of 4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide?
4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide has a molecular weight of 526.57 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 169271038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).